MMsINC Database Search


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MMsINC code: MMs00602452

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O3/c1-12(20)18-14-5-7-15(8-6-14)19-17(21)11-13-3-9-16(22-2)10-4-13/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9931 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.67617	SlogP: 2.83477	Reactive groups: 0

Topological Properties
Globularity: 0.0471982	Sterimol/B1: 2.61882	Sterimol/B2: 3.605	Sterimol/B3: 4.07231
Sterimol/B4: 5.85378	Sterimol/L: 18.6984

Surface and Volume Properties
Accessible surface: 570.3	Positive charged surface: 383.557	Negative charged surface: 186.743	Volume: 289.875
Hydrophobic surface: 471.061	Hydrophilic surface: 99.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.